4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one

C21H21ClO3 — CID 4043101

IUPAC4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc(OCc2cc(=O)oc3cc(C)c(C(C)C)cc23)ccc1Cl
InChIInChI=1S/C21H21ClO3/c1-12(2)17-10-18-15(9-21(23)25-20(18)8-13(17)3)11-24-16-5-6-19(22)14(4)7-16/h5-10,12H,11H2,1-4H3
InChIKeyRXMHHEUJYUZABI-UHFFFAOYSA-N
MW356.85 g/mol
LogP5.77
Rot. Bonds4

About 4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one

4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 4043101) has the molecular formula C21H21ClO3 and a molecular weight of 356.85 g/mol. Its IUPAC name is 4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one
PubChem CID4043101
Molecular FormulaC21H21ClO3
Molecular Weight356.85 g/mol
Exact Mass356.12
IUPAC Name4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc(OCc2cc(=O)oc3cc(C)c(C(C)C)cc23)ccc1Cl
InChIInChI=1S/C21H21ClO3/c1-12(2)17-10-18-15(9-21(23)25-20(18)8-13(17)3)11-24-16-5-6-19(22)14(4)7-16/h5-10,12H,11H2,1-4H3
InChIKeyRXMHHEUJYUZABI-UHFFFAOYSA-N
XLogP5.77
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.85
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one
CID 51174545
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
CID 5026475
4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one
CID 7858868
2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile
CID 2631092
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931369
4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3632309
3-methoxy-4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzaldehyde
CID 35796035
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate
CID 4043070
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate
CID 3488878
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 7853760

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 4043101) is 4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one is Cc1cc(OCc2cc(=O)oc3cc(C)c(C(C)C)cc23)ccc1Cl.
What is the InChIKey of 4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The InChIKey is RXMHHEUJYUZABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO3/c1-12(2)17-10-18-15(9-21(23)25-20(18)8-13(17)3)11-24-16-5-6-19(22)14(4)7-16/h5-10,12H,11H2,1-4H3.
What are the key properties of 4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one?
4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 356.85 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 4043101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).